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dc.contributor.authorSalzner, U.en_US
dc.date.accessioned2016-02-08T10:41:28Z
dc.date.available2016-02-08T10:41:28Z
dc.date.issued1999en_US
dc.identifier.issn0379-6779
dc.identifier.urihttp://hdl.handle.net/11693/25249
dc.description.abstractSubstituted heterocyclic dimers were calculated employing density functional theory (DFT) and analyzed with the natural bond orbits method (NBO). Substitution in 3- and 4-positions leads to parallel shifting of HOMO and LUMO but does not reduce energy gaps. For bridge dimers, HOMO-LUMO gaps correlate with π-electron densities in the carbon backbone and energy gap reduction correlate with the strength of π-π* interactions from the backbone to the bridging group. Alternating donor-acceptor groups do not reduce energy gaps and lead to systems with average HOMO and LUMO levels compared to the parent molecules.en_US
dc.language.isoEnglishen_US
dc.source.titleSynthetic Metalsen_US
dc.relation.isversionofhttp://dx.doi.org/10.1016/S0379-6779(98)01240-5en_US
dc.subjectCalculationsen_US
dc.subjectChemical bondsen_US
dc.subjectElectron energy levelsen_US
dc.subjectElectronic density of statesen_US
dc.subjectEnergy gapen_US
dc.subjectPolypyrrolesen_US
dc.subjectProbability density functionen_US
dc.subjectSemiconductor quantum wellsen_US
dc.subjectSubstitution reactionsen_US
dc.subjectAromatic polymersen_US
dc.subjectCarrier concentrationen_US
dc.subjectDimersen_US
dc.subjectSulfur compoundsen_US
dc.subjectSubstituent effectsen_US
dc.subjectSubstituted heterocyclic dimersen_US
dc.subjectNatural bond orbital method (NBO)en_US
dc.subjectPolythiophenesen_US
dc.subjectOrganic polymersen_US
dc.subjectSemiconducting polymersen_US
dc.titleDensity functional theory investigation of substituent effects on building blocks of conducting polymersen_US
dc.typeArticleen_US
dc.departmentDepartment of Chemistryen_US
dc.citation.spage482en_US
dc.citation.epage483en_US
dc.citation.volumeNumber101en_US
dc.citation.issueNumber1en_US
dc.identifier.doi10.1016/S0379-6779(98)01240-5en_US
dc.publisherElsevieren_US


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